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Compile Data Set for Download or QSAR

Found 2075 hits with Last Name = 'griffin' and Initial = 'rj'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50059955
PNG
(4-({[4-(2,4-Diamino-6-ethyl-pyrimidin-5-yl)-2-nitr...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(N(C)Cc2ccc(cc2)C(=O)NC)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C22H25N7O3/c1-4-16-19(20(23)27-22(24)26-16)15-9-10-17(18(11-15)29(31)32)28(3)12-13-5-7-14(8-6-13)21(30)25-2/h5-11H,4,12H2,1-3H3,(H,25,30)(H4,23,24,26,27)
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0.000350n/an/an/an/an/an/an/an/a



University

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against rat liver Dihydrofolate reductase


J Med Chem 40: 3040-8 (1997)


Article DOI: 10.1021/jm970055k
BindingDB Entry DOI: 10.7270/Q2C53JZ2
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50059948
PNG
(4-({[4-(2,4-Diamino-6-ethyl-pyrimidin-5-yl)-2-nitr...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(N(C)Cc2ccc(cc2)C(O)=O)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C21H22N6O4/c1-3-15-18(19(22)25-21(23)24-15)14-8-9-16(17(10-14)27(30)31)26(2)11-12-4-6-13(7-5-12)20(28)29/h4-10H,3,11H2,1-2H3,(H,28,29)(H4,22,23,24,25)
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0.000400n/an/an/an/an/an/an/an/a



University

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against rat liver Dihydrofolate reductase


J Med Chem 40: 3040-8 (1997)


Article DOI: 10.1021/jm970055k
BindingDB Entry DOI: 10.7270/Q2C53JZ2
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50058420
PNG
((methylbenzoprim, MBP) 5-[4-(Benzyl-methyl-amino)-...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(N(C)Cc2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C20H22N6O2/c1-3-15-18(19(21)24-20(22)23-15)14-9-10-16(17(11-14)26(27)28)25(2)12-13-7-5-4-6-8-13/h4-11H,3,12H2,1-2H3,(H4,21,22,23,24)
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0.00900n/an/an/an/an/an/an/an/a



University

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against rat liver Dihydrofolate reductase


J Med Chem 40: 3040-8 (1997)


Article DOI: 10.1021/jm970055k
BindingDB Entry DOI: 10.7270/Q2C53JZ2
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50059957
PNG
(4-({[4-(2,4-Diamino-6-ethyl-pyrimidin-5-yl)-2-nitr...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(N(C)Cc2ccc(cc2)C(=O)OC)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C22H24N6O4/c1-4-16-19(20(23)26-22(24)25-16)15-9-10-17(18(11-15)28(30)31)27(2)12-13-5-7-14(8-6-13)21(29)32-3/h5-11H,4,12H2,1-3H3,(H4,23,24,25,26)
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0.0140n/an/an/an/an/an/an/an/a



University

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against rat liver Dihydrofolate reductase


J Med Chem 40: 3040-8 (1997)


Article DOI: 10.1021/jm970055k
BindingDB Entry DOI: 10.7270/Q2C53JZ2
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50059956
PNG
(5-(3,4-DICHLOROPHENYL)-6-METHYLPYRIMIDINE-2,4-DIAM...)
Show SMILES Cc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C11H10Cl2N4/c1-5-9(10(14)17-11(15)16-5)6-2-3-7(12)8(13)4-6/h2-4H,1H3,(H4,14,15,16,17)
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0.120n/an/an/an/an/an/an/an/a



University

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against rat liver Dihydrofolate reductase


J Med Chem 40: 3040-8 (1997)


Article DOI: 10.1021/jm970055k
BindingDB Entry DOI: 10.7270/Q2C53JZ2
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM8143
PNG
(N-[3-bromo-5-(trifluoromethyl)phenyl]-4-{pyrazolo[...)
Show SMILES FC(F)(F)c1cc(Br)cc(Nc2nccc(n2)-c2cnn3ncccc23)c1
Show InChI InChI=1S/C17H10BrF3N6/c18-11-6-10(17(19,20)21)7-12(8-11)25-16-22-5-3-14(26-16)13-9-24-27-15(13)2-1-4-23-27/h1-9H,(H,22,25,26)
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0.300n/a<10n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 2.5 uM ATP/ [gamma-32P] ATP. Af...


J Med Chem 47: 4716-30 (2004)


Article DOI: 10.1021/jm040063i
BindingDB Entry DOI: 10.7270/Q2VM49HJ
More data for this
Ligand-Target Pair
DNA-dependent protein kinase


(Homo sapiens (Human))
BDBM50156495
PNG
(8-(dibenzo[b,d]thiophen-4-yl)-2-morpholino-4H-chro...)
Show SMILES O=c1cc(oc2c(cccc12)-c1cccc2c3ccccc3sc12)N1CCOCC1
Show InChI InChI=1S/C25H19NO3S/c27-21-15-23(26-11-13-28-14-12-26)29-24-17(6-3-9-20(21)24)19-8-4-7-18-16-5-1-2-10-22(16)30-25(18)19/h1-10,15H,11-14H2
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0.650n/an/an/an/an/an/an/an/a



School of Natural Sciences--Chemistry

Curated by ChEMBL


Assay Description
Inhibitory activity against DNA-dependent protein kinase receptor


J Med Chem 48: 7829-46 (2005)


Article DOI: 10.1021/jm050444b
BindingDB Entry DOI: 10.7270/Q2Z31Z60
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM8136
PNG
(N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-{pyrazolo[1...)
Show SMILES C1COc2cc(Nc3nccc(n3)-c3cnn4ncccc34)ccc2O1
Show InChI InChI=1S/C18H14N6O2/c1-2-15-13(11-21-24(15)20-6-1)14-5-7-19-18(23-14)22-12-3-4-16-17(10-12)26-9-8-25-16/h1-7,10-11H,8-9H2,(H,19,22,23)
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1n/a<10n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 2.5 uM ATP/ [gamma-32P] ATP. Af...


J Med Chem 47: 4716-30 (2004)


Article DOI: 10.1021/jm040063i
BindingDB Entry DOI: 10.7270/Q2VM49HJ
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM8138
PNG
(N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-{pyraz...)
Show SMILES C1COc2ccc(Nc3nccc(n3)-c3cnn4ncccc34)cc2OC1
Show InChI InChI=1S/C19H16N6O2/c1-3-16-14(12-22-25(16)21-7-1)15-6-8-20-19(24-15)23-13-4-5-17-18(11-13)27-10-2-9-26-17/h1,3-8,11-12H,2,9-10H2,(H,20,23,24)
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1n/a<10n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 2.5 uM ATP/ [gamma-32P] ATP. Af...


J Med Chem 47: 4716-30 (2004)


Article DOI: 10.1021/jm040063i
BindingDB Entry DOI: 10.7270/Q2VM49HJ
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM8146
PNG
(N-(3,5-dimethylphenyl)-4-{pyrazolo[1,5-a]pyridazin...)
Show SMILES Cc1cc(C)cc(Nc2nccc(n2)-c2cnn3ncccc23)c1
Show InChI InChI=1S/C18H16N6/c1-12-8-13(2)10-14(9-12)22-18-19-7-5-16(23-18)15-11-21-24-17(15)4-3-6-20-24/h3-11H,1-2H3,(H,19,22,23)
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1n/a<10n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 2.5 uM ATP/ [gamma-32P] ATP. Af...


J Med Chem 47: 4716-30 (2004)


Article DOI: 10.1021/jm040063i
BindingDB Entry DOI: 10.7270/Q2VM49HJ
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM8145
PNG
(N-(3,5-dichlorophenyl)-4-{pyrazolo[1,5-a]pyridazin...)
Show SMILES Clc1cc(Cl)cc(Nc2nccc(n2)-c2cnn3ncccc23)c1
Show InChI InChI=1S/C16H10Cl2N6/c17-10-6-11(18)8-12(7-10)22-16-19-5-3-14(23-16)13-9-21-24-15(13)2-1-4-20-24/h1-9H,(H,19,22,23)
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1n/a<10n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 2.5 uM ATP/ [gamma-32P] ATP. Af...


J Med Chem 47: 4716-30 (2004)


Article DOI: 10.1021/jm040063i
BindingDB Entry DOI: 10.7270/Q2VM49HJ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50093383
PNG
(2-(4-Trifluoromethyl-phenyl)-1H-benzoimidazole-4-c...)
Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C15H10F3N3O/c16-15(17,18)9-6-4-8(5-7-9)14-20-11-3-1-2-10(13(19)22)12(11)21-14/h1-7H,(H2,19,22)(H,20,21)
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1.20n/an/an/an/an/an/an/an/a



The University

Curated by ChEMBL


Assay Description
In vitro inhibition against human full length PARP protein


J Med Chem 43: 4084-97 (2000)


Article DOI: 10.1021/jm000950v
BindingDB Entry DOI: 10.7270/Q2MP52HJ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50093359
PNG
(2-(4-Hydroxymethyl-phenyl)-1H-benzoimidazole-4-car...)
Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc(CO)cc1
Show InChI InChI=1S/C15H13N3O2/c16-14(20)11-2-1-3-12-13(11)18-15(17-12)10-6-4-9(8-19)5-7-10/h1-7,19H,8H2,(H2,16,20)(H,17,18)
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1.60n/an/an/an/an/an/an/an/a



The University

Curated by ChEMBL


Assay Description
In vitro inhibition against human full length PARP protein


J Med Chem 43: 4084-97 (2000)


Article DOI: 10.1021/jm000950v
BindingDB Entry DOI: 10.7270/Q2MP52HJ
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM8140
PNG
(N-[4-chloro-3-(trifluoromethyl)phenyl]-4-{pyrazolo...)
Show SMILES FC(F)(F)c1cc(Nc2nccc(n2)-c2cnn3ncccc23)ccc1Cl
Show InChI InChI=1S/C17H10ClF3N6/c18-13-4-3-10(8-12(13)17(19,20)21)25-16-22-7-5-14(26-16)11-9-24-27-15(11)2-1-6-23-27/h1-9H,(H,22,25,26)
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2n/a<10n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 2.5 uM ATP/ [gamma-32P] ATP. Af...


J Med Chem 47: 4716-30 (2004)


Article DOI: 10.1021/jm040063i
BindingDB Entry DOI: 10.7270/Q2VM49HJ
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM8142
PNG
(N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-{pyrazol...)
Show SMILES COc1cc(Nc2nccc(n2)-c2cnn3ncccc23)cc(c1)C(F)(F)F
Show InChI InChI=1S/C18H13F3N6O/c1-28-13-8-11(18(19,20)21)7-12(9-13)25-17-22-6-4-15(26-17)14-10-24-27-16(14)3-2-5-23-27/h2-10H,1H3,(H,22,25,26)
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2n/a<10n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 2.5 uM ATP/ [gamma-32P] ATP. Af...


J Med Chem 47: 4716-30 (2004)


Article DOI: 10.1021/jm040063i
BindingDB Entry DOI: 10.7270/Q2VM49HJ
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM8144
PNG
(N-(3,5-difluorophenyl)-4-{pyrazolo[1,5-a]pyridazin...)
Show SMILES Fc1cc(F)cc(Nc2nccc(n2)-c2cnn3ncccc23)c1
Show InChI InChI=1S/C16H10F2N6/c17-10-6-11(18)8-12(7-10)22-16-19-5-3-14(23-16)13-9-21-24-15(13)2-1-4-20-24/h1-9H,(H,19,22,23)
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2n/a<10n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 2.5 uM ATP/ [gamma-32P] ATP. Af...


J Med Chem 47: 4716-30 (2004)


Article DOI: 10.1021/jm040063i
BindingDB Entry DOI: 10.7270/Q2VM49HJ
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM8171
PNG
(N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-{2-phenylpy...)
Show SMILES C1COc2cc(Nc3nccc(n3)-c3c(nn4ncccc34)-c3ccccc3)ccc2O1
Show InChI InChI=1S/C24H18N6O2/c1-2-5-16(6-3-1)23-22(19-7-4-11-26-30(19)29-23)18-10-12-25-24(28-18)27-17-8-9-20-21(15-17)32-14-13-31-20/h1-12,15H,13-14H2,(H,25,27,28)
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2n/a<10n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 2.5 uM ATP/ [gamma-32P] ATP. Af...


J Med Chem 47: 4716-30 (2004)


Article DOI: 10.1021/jm040063i
BindingDB Entry DOI: 10.7270/Q2VM49HJ
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM8130
PNG
(N-(4-nitrophenyl)-4-{pyrazolo[1,5-a]pyridazin-3-yl...)
Show SMILES O=N(=O)c1ccc(Nc2nccc(n2)-c2cnn3ncccc23)cc1
Show InChI InChI=1S/C16H11N7O2/c24-23(25)12-5-3-11(4-6-12)20-16-17-9-7-14(21-16)13-10-19-22-15(13)2-1-8-18-22/h1-10H,(H,17,20,21)
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2n/a<10n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 2.5 uM ATP/ [gamma-32P] ATP. Af...


J Med Chem 47: 4716-30 (2004)


Article DOI: 10.1021/jm040063i
BindingDB Entry DOI: 10.7270/Q2VM49HJ
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM8135
PNG
(N-(2H-1,3-benzodioxol-5-yl)-4-{pyrazolo[1,5-a]pyri...)
Show SMILES C1Oc2ccc(Nc3nccc(n3)-c3cnn4ncccc34)cc2O1
Show InChI InChI=1S/C17H12N6O2/c1-2-14-12(9-20-23(14)19-6-1)13-5-7-18-17(22-13)21-11-3-4-15-16(8-11)25-10-24-15/h1-9H,10H2,(H,18,21,22)
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2n/a<10n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 2.5 uM ATP/ [gamma-32P] ATP. Af...


J Med Chem 47: 4716-30 (2004)


Article DOI: 10.1021/jm040063i
BindingDB Entry DOI: 10.7270/Q2VM49HJ
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM8129
PNG
(4-[(4-{pyrazolo[1,5-a]pyridazin-3-yl}pyrimidin-2-y...)
Show SMILES N#Cc1ccc(Nc2nccc(n2)-c2cnn3ncccc23)cc1
Show InChI InChI=1S/C17H11N7/c18-10-12-3-5-13(6-4-12)22-17-19-9-7-15(23-17)14-11-21-24-16(14)2-1-8-20-24/h1-9,11H,(H,19,22,23)
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2n/a<10n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 2.5 uM ATP/ [gamma-32P] ATP. Af...


J Med Chem 47: 4716-30 (2004)


Article DOI: 10.1021/jm040063i
BindingDB Entry DOI: 10.7270/Q2VM49HJ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50093384
PNG
(2-(3-Hydroxy-4-methoxy-phenyl)-1H-benzoimidazole-4...)
Show SMILES COc1ccc(cc1O)-c1nc2c(cccc2[nH]1)C(N)=O
Show InChI InChI=1S/C15H13N3O3/c1-21-12-6-5-8(7-11(12)19)15-17-10-4-2-3-9(14(16)20)13(10)18-15/h2-7,19H,1H3,(H2,16,20)(H,17,18)
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2n/an/an/an/an/an/an/an/a



The University

Curated by ChEMBL


Assay Description
In vitro inhibition against human full length PARP protein


J Med Chem 43: 4084-97 (2000)


Article DOI: 10.1021/jm000950v
BindingDB Entry DOI: 10.7270/Q2MP52HJ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50093372
PNG
(2-(4-Chloro-phenyl)-1H-benzoimidazole-4-carboxylic...)
Show SMILES NC(=O)c1cccc2nc([nH]c12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C14H10ClN3O/c15-9-6-4-8(5-7-9)14-17-11-3-1-2-10(13(16)19)12(11)18-14/h1-7H,(H2,16,19)(H,17,18)
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3n/an/an/an/an/an/an/an/a



The University

Curated by ChEMBL


Assay Description
In vitro inhibition against human full length PARP protein


J Med Chem 43: 4084-97 (2000)


Article DOI: 10.1021/jm000950v
BindingDB Entry DOI: 10.7270/Q2MP52HJ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50145214
PNG
(2-(4-((methylamino)methyl)phenyl)-1H-benzo[d]imida...)
Show SMILES CNCc1ccc(cc1)-c1nc2c(cccc2[nH]1)C(N)=O
Show InChI InChI=1S/C16H16N4O/c1-18-9-10-5-7-11(8-6-10)16-19-13-4-2-3-12(15(17)21)14(13)20-16/h2-8,18H,9H2,1H3,(H2,17,21)(H,19,20)
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3.20n/an/an/an/an/an/an/an/a



University of Newcastle

Curated by ChEMBL


Assay Description
Binding affinity towards human poly(ADP-ribose) polymerase-1 (PARP-1)


Bioorg Med Chem Lett 14: 2433-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.017
BindingDB Entry DOI: 10.7270/Q2542N1M
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50154756
PNG
(6-(4-Methylaminomethyl-phenyl)-3,4-dihydro-2H-[1,4...)
Show SMILES CNCc1ccc(cc1)-c1cc2cccc3C(=O)NCCn1c23
Show InChI InChI=1S/C19H19N3O/c1-20-12-13-5-7-14(8-6-13)17-11-15-3-2-4-16-18(15)22(17)10-9-21-19(16)23/h2-8,11,20H,9-10,12H2,1H3,(H,21,23)
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3.80n/an/an/an/an/an/an/an/a



Pfizer Global R&D--La Jolla Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Poly (ADP-ribose) polymerase 1 enzyme


J Med Chem 47: 5467-81 (2004)


Article DOI: 10.1021/jm030513r
BindingDB Entry DOI: 10.7270/Q2PK0FM4
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50093379
PNG
(2-(4-Cyano-phenyl)-1H-benzoimidazole-4-carboxylic ...)
Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc(cc1)C#N
Show InChI InChI=1S/C15H10N4O/c16-8-9-4-6-10(7-5-9)15-18-12-3-1-2-11(14(17)20)13(12)19-15/h1-7H,(H2,17,20)(H,18,19)
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4n/an/an/an/an/an/an/an/a



The University

Curated by ChEMBL


Assay Description
In vitro inhibition against human full length PARP protein


J Med Chem 43: 4084-97 (2000)


Article DOI: 10.1021/jm000950v
BindingDB Entry DOI: 10.7270/Q2MP52HJ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50122777
PNG
(1-Phenyl-8,9-dihydro-7H-2,7,9a-triaza-benzo[cd]azu...)
Show SMILES O=C1NCCn2c(nc3cccc1c23)-c1ccccc1
Show InChI InChI=1S/C16H13N3O/c20-16-12-7-4-8-13-14(12)19(10-9-17-16)15(18-13)11-5-2-1-3-6-11/h1-8H,9-10H2,(H,17,20)
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4.10n/an/an/an/an/an/an/an/a



Pfizer Global R&D

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human full length Poly (ADP-ribose) polymerase 1


J Med Chem 46: 210-3 (2003)


Article DOI: 10.1021/jm0255769
BindingDB Entry DOI: 10.7270/Q2154GDB
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50122775
PNG
(1-(4-Hydroxymethyl-phenyl)-8,9-dihydro-7H-2,7,9a-t...)
Show SMILES OCc1ccc(cc1)-c1nc2cccc3C(=O)NCCn1c23
Show InChI InChI=1S/C17H15N3O2/c21-10-11-4-6-12(7-5-11)16-19-14-3-1-2-13-15(14)20(16)9-8-18-17(13)22/h1-7,21H,8-10H2,(H,18,22)
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4.20n/an/an/an/an/an/an/an/a



Pfizer Global R&D

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human full length Poly (ADP-ribose) polymerase 1


J Med Chem 46: 210-3 (2003)


Article DOI: 10.1021/jm0255769
BindingDB Entry DOI: 10.7270/Q2154GDB
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50145216
PNG
(2-(4-{[Bis-(2-hydroxy-ethyl)-amino]-methyl}-phenyl...)
Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc(CN(CCO)CCO)cc1
Show InChI InChI=1S/C19H22N4O3/c20-18(26)15-2-1-3-16-17(15)22-19(21-16)14-6-4-13(5-7-14)12-23(8-10-24)9-11-25/h1-7,24-25H,8-12H2,(H2,20,26)(H,21,22)
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4.5n/an/an/an/an/an/an/an/a



University of Newcastle

Curated by ChEMBL


Assay Description
Binding affinity towards human poly(ADP-ribose) polymerase-1 (PARP-1)


Bioorg Med Chem Lett 14: 2433-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.017
BindingDB Entry DOI: 10.7270/Q2542N1M
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50145224
PNG
(2-(4-Dimethylaminomethyl-phenyl)-1H-benzoimidazole...)
Show SMILES CN(C)Cc1ccc(cc1)-c1nc2c(cccc2[nH]1)C(N)=O
Show InChI InChI=1S/C17H18N4O/c1-21(2)10-11-6-8-12(9-7-11)17-19-14-5-3-4-13(16(18)22)15(14)20-17/h3-9H,10H2,1-2H3,(H2,18,22)(H,19,20)
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4.5n/an/an/an/an/an/an/an/a



University of Newcastle

Curated by ChEMBL


Assay Description
Binding affinity towards human poly(ADP-ribose) polymerase-1 (PARP-1)


Bioorg Med Chem Lett 14: 2433-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.017
BindingDB Entry DOI: 10.7270/Q2542N1M
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50122781
PNG
(1-Naphthalen-1-yl-8,9-dihydro-7H-2,7,9a-triaza-ben...)
Show SMILES O=C1NCCn2c(nc3cccc1c23)-c1cccc2ccccc12
Show InChI InChI=1S/C20H15N3O/c24-20-16-9-4-10-17-18(16)23(12-11-21-20)19(22-17)15-8-3-6-13-5-1-2-7-14(13)15/h1-10H,11-12H2,(H,21,24)
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4.90n/an/an/an/an/an/an/an/a



Pfizer Global R&D

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human full length Poly (ADP-ribose) polymerase 1


J Med Chem 46: 210-3 (2003)


Article DOI: 10.1021/jm0255769
BindingDB Entry DOI: 10.7270/Q2154GDB
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50120704
PNG
(2-Naphthalen-1-yl-1,3,4,5-tetrahydro-azepino[5,4,3...)
Show SMILES O=C1NCCc2c([nH]c3cccc1c23)-c1cccc2ccccc12
Show InChI InChI=1S/C21H16N2O/c24-21-17-9-4-10-18-19(17)16(11-12-22-21)20(23-18)15-8-3-6-13-5-1-2-7-14(13)15/h1-10,23H,11-12H2,(H,22,24)
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5n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibitory activity towards human poly(ADP-ribose) polymerase 1 (PARP-1).


J Med Chem 45: 4961-74 (2002)


Article DOI: 10.1021/jm020259n
BindingDB Entry DOI: 10.7270/Q2T152ZP
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50120702
PNG
(2-(4-Trifluoromethyl-phenyl)-1,3,4,5-tetrahydro-az...)
Show SMILES FC(F)(F)c1ccc(cc1)-c1[nH]c2cccc3C(=O)NCCc1c23
Show InChI InChI=1S/C18H13F3N2O/c19-18(20,21)11-6-4-10(5-7-11)16-12-8-9-22-17(24)13-2-1-3-14(23-16)15(12)13/h1-7,23H,8-9H2,(H,22,24)
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5n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibitory activity towards human poly(ADP-ribose) polymerase 1 (PARP-1).


J Med Chem 45: 4961-74 (2002)


Article DOI: 10.1021/jm020259n
BindingDB Entry DOI: 10.7270/Q2T152ZP
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50120707
PNG
(2-Thiophen-2-yl-1,3,4,5-tetrahydro-azepino[5,4,3-c...)
Show SMILES O=C1NCCc2c([nH]c3cccc1c23)-c1cccs1
Show InChI InChI=1S/C15H12N2OS/c18-15-10-3-1-4-11-13(10)9(6-7-16-15)14(17-11)12-5-2-8-19-12/h1-5,8,17H,6-7H2,(H,16,18)
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5n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibitory activity towards human poly(ADP-ribose) polymerase 1 (PARP-1).


J Med Chem 45: 4961-74 (2002)


Article DOI: 10.1021/jm020259n
BindingDB Entry DOI: 10.7270/Q2T152ZP
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27685
PNG
(2-{4-[(dimethylamino)methyl]phenyl}-3,10-diazatric...)
Show SMILES CN(C)Cc1ccc(cc1)-c1[nH]c2cccc3C(=O)NCCc1c23
Show InChI InChI=1S/C20H21N3O/c1-23(2)12-13-6-8-14(9-7-13)19-15-10-11-21-20(24)16-4-3-5-17(22-19)18(15)16/h3-9,22H,10-12H2,1-2H3,(H,21,24)
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5n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibitory activity towards human poly(ADP-ribose) polymerase 1 (PARP-1).


J Med Chem 45: 4961-74 (2002)


Article DOI: 10.1021/jm020259n
BindingDB Entry DOI: 10.7270/Q2T152ZP
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50093362
PNG
(2-(3,4-Dimethoxy-phenyl)-1H-benzoimidazole-4-carbo...)
Show SMILES COc1ccc(cc1OC)-c1nc2c(cccc2[nH]1)C(N)=O
Show InChI InChI=1S/C16H15N3O3/c1-21-12-7-6-9(8-13(12)22-2)16-18-11-5-3-4-10(15(17)20)14(11)19-16/h3-8H,1-2H3,(H2,17,20)(H,18,19)
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5.40n/an/an/an/an/an/an/an/a



The University

Curated by ChEMBL


Assay Description
In vitro inhibition against human full length PARP protein


J Med Chem 43: 4084-97 (2000)


Article DOI: 10.1021/jm000950v
BindingDB Entry DOI: 10.7270/Q2MP52HJ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50145223
PNG
(2-(3-Dimethylaminomethyl-phenyl)-1H-benzoimidazole...)
Show SMILES CN(C)Cc1cccc(c1)-c1nc2c(cccc2[nH]1)C(N)=O
Show InChI InChI=1S/C17H18N4O/c1-21(2)10-11-5-3-6-12(9-11)17-19-14-8-4-7-13(16(18)22)15(14)20-17/h3-9H,10H2,1-2H3,(H2,18,22)(H,19,20)
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5.60n/an/an/an/an/an/an/an/a



University of Newcastle

Curated by ChEMBL


Assay Description
Binding affinity towards human poly(ADP-ribose) polymerase-1 (PARP-1)


Bioorg Med Chem Lett 14: 2433-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.017
BindingDB Entry DOI: 10.7270/Q2542N1M
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50122779
PNG
(1-(4-Chloro-phenyl)-8,9-dihydro-7H-2,7,9a-triaza-b...)
Show SMILES Clc1ccc(cc1)-c1nc2cccc3C(=O)NCCn1c23
Show InChI InChI=1S/C16H12ClN3O/c17-11-6-4-10(5-7-11)15-19-13-3-1-2-12-14(13)20(15)9-8-18-16(12)21/h1-7H,8-9H2,(H,18,21)
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5.70n/an/an/an/an/an/an/an/a



Pfizer Global R&D

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human full length Poly (ADP-ribose) polymerase 1


J Med Chem 46: 210-3 (2003)


Article DOI: 10.1021/jm0255769
BindingDB Entry DOI: 10.7270/Q2154GDB
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50122776
PNG
(1-(4-Dimethylaminomethyl-phenyl)-8,9-dihydro-7H-2,...)
Show SMILES CN(C)Cc1ccc(cc1)-c1nc2cccc3C(=O)NCCn1c23
Show InChI InChI=1S/C19H20N4O/c1-22(2)12-13-6-8-14(9-7-13)18-21-16-5-3-4-15-17(16)23(18)11-10-20-19(15)24/h3-9H,10-12H2,1-2H3,(H,20,24)
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5.80n/an/an/an/an/an/an/an/a



Pfizer Global R&D

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human full length Poly (ADP-ribose) polymerase 1


J Med Chem 46: 210-3 (2003)


Article DOI: 10.1021/jm0255769
BindingDB Entry DOI: 10.7270/Q2154GDB
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50093361
PNG
(2-(4-Dimethylamino-phenyl)-1H-benzoimidazole-4-car...)
Show SMILES CN(C)c1ccc(cc1)-c1nc2c(cccc2[nH]1)C(N)=O
Show InChI InChI=1S/C16H16N4O/c1-20(2)11-8-6-10(7-9-11)16-18-13-5-3-4-12(15(17)21)14(13)19-16/h3-9H,1-2H3,(H2,17,21)(H,18,19)
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5.80n/an/an/an/an/an/an/an/a



The University

Curated by ChEMBL


Assay Description
In vitro inhibition against human full length PARP protein


J Med Chem 43: 4084-97 (2000)


Article DOI: 10.1021/jm000950v
BindingDB Entry DOI: 10.7270/Q2MP52HJ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50145221
PNG
(2-{4-[(4-Methoxy-benzyl)-methyl-amino]-phenyl}-1H-...)
Show SMILES COc1ccc(CN(C)c2ccc(cc2)-c2nc3c(cccc3[nH]2)C(N)=O)cc1
Show InChI InChI=1S/C23H22N4O2/c1-27(14-15-6-12-18(29-2)13-7-15)17-10-8-16(9-11-17)23-25-20-5-3-4-19(22(24)28)21(20)26-23/h3-13H,14H2,1-2H3,(H2,24,28)(H,25,26)
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5.90n/an/an/an/an/an/an/an/a



University of Newcastle

Curated by ChEMBL


Assay Description
Binding affinity towards human poly(ADP-ribose) polymerase-1 (PARP-1)


Bioorg Med Chem Lett 14: 2433-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.017
BindingDB Entry DOI: 10.7270/Q2542N1M
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50145225
PNG
(2-(4-Pyrrolidin-1-ylmethyl-phenyl)-1H-benzoimidazo...)
Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc(CN2CCCC2)cc1
Show InChI InChI=1S/C19H20N4O/c20-18(24)15-4-3-5-16-17(15)22-19(21-16)14-8-6-13(7-9-14)12-23-10-1-2-11-23/h3-9H,1-2,10-12H2,(H2,20,24)(H,21,22)
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5.90n/an/an/an/an/an/an/an/a



University of Newcastle

Curated by ChEMBL


Assay Description
Binding affinity towards human poly(ADP-ribose) polymerase-1 (PARP-1)


Bioorg Med Chem Lett 14: 2433-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.017
BindingDB Entry DOI: 10.7270/Q2542N1M
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50093365
PNG
(2-Benzo[1,3]dioxol-5-yl-1H-benzoimidazole-4-carbox...)
Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc2OCOc2c1
Show InChI InChI=1S/C15H11N3O3/c16-14(19)9-2-1-3-10-13(9)18-15(17-10)8-4-5-11-12(6-8)21-7-20-11/h1-6H,7H2,(H2,16,19)(H,17,18)
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5.90n/an/an/an/an/an/an/an/a



The University

Curated by ChEMBL


Assay Description
In vitro inhibition against human full length PARP protein


J Med Chem 43: 4084-97 (2000)


Article DOI: 10.1021/jm000950v
BindingDB Entry DOI: 10.7270/Q2MP52HJ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50120706
PNG
(2-(4-Pyrrol-1-ylmethyl-phenyl)-1,3,4,5-tetrahydro-...)
Show SMILES O=C1NCCc2c([nH]c3cccc1c23)-c1ccc(Cn2cccc2)cc1
Show InChI InChI=1S/C22H19N3O/c26-22-18-4-3-5-19-20(18)17(10-11-23-22)21(24-19)16-8-6-15(7-9-16)14-25-12-1-2-13-25/h1-9,12-13,24H,10-11,14H2,(H,23,26)
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6n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound towards human Poly (ADP-ribose) polymerase 1 (PARP-1)


J Med Chem 45: 4961-74 (2002)


Article DOI: 10.1021/jm020259n
BindingDB Entry DOI: 10.7270/Q2T152ZP
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50093374
PNG
(2-(4-Hydroxy-phenyl)-1H-benzoimidazole-4-carboxyli...)
Show SMILES NC(=O)c1cccc2nc([nH]c12)-c1ccc(O)cc1
Show InChI InChI=1S/C14H11N3O2/c15-13(19)10-2-1-3-11-12(10)17-14(16-11)8-4-6-9(18)7-5-8/h1-7,18H,(H2,15,19)(H,16,17)
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6n/an/an/an/an/an/an/an/a



The University

Curated by ChEMBL


Assay Description
In vitro inhibition against human full length PARP protein


J Med Chem 43: 4084-97 (2000)


Article DOI: 10.1021/jm000950v
BindingDB Entry DOI: 10.7270/Q2MP52HJ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50093373
PNG
(2-(3'-METHOXYPHENYL) BENZIMIDAZOLE-4-CARBOXAMIDE |...)
Show SMILES COc1cccc(c1)-c1nc2c(cccc2[nH]1)C(N)=O
Show InChI InChI=1S/C15H13N3O2/c1-20-10-5-2-4-9(8-10)15-17-12-7-3-6-11(14(16)19)13(12)18-15/h2-8H,1H3,(H2,16,19)(H,17,18)
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6n/an/an/an/an/an/an/an/a



The University

Curated by ChEMBL


Assay Description
In vitro inhibition against human full length PARP protein


J Med Chem 43: 4084-97 (2000)


Article DOI: 10.1021/jm000950v
BindingDB Entry DOI: 10.7270/Q2MP52HJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50154726
PNG
(6-(4-Fluoro-phenyl)-1-oxo-1,2,3,4-tetrahydro-[1,4]...)
Show SMILES Fc1ccc(cc1)-c1c(CN=O)c2cccc3C(=O)NCCn1c23
Show InChI InChI=1S/C18H14FN3O2/c19-12-6-4-11(5-7-12)16-15(10-21-24)13-2-1-3-14-17(13)22(16)9-8-20-18(14)23/h1-7H,8-10H2,(H,20,23)
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6n/an/an/an/an/an/an/an/a



Pfizer Global R&D--La Jolla Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Poly (ADP-ribose) polymerase 1 enzyme


J Med Chem 47: 5467-81 (2004)


Article DOI: 10.1021/jm030513r
BindingDB Entry DOI: 10.7270/Q2PK0FM4
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50120724
PNG
(2-Phenyl-1,3,4,5-tetrahydro-azepino[5,4,3-cd]indol...)
Show SMILES O=C1NCCc2c([nH]c3cccc1c23)-c1ccccc1
Show InChI InChI=1S/C17H14N2O/c20-17-13-7-4-8-14-15(13)12(9-10-18-17)16(19-14)11-5-2-1-3-6-11/h1-8,19H,9-10H2,(H,18,20)
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6n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibitory activity towards human poly(ADP-ribose) polymerase 1 (PARP-1).


J Med Chem 45: 4961-74 (2002)


Article DOI: 10.1021/jm020259n
BindingDB Entry DOI: 10.7270/Q2T152ZP
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50120726
PNG
(2-(3-Trifluoromethyl-phenyl)-1,3,4,5-tetrahydro-az...)
Show SMILES FC(F)(F)c1cccc(c1)-c1[nH]c2cccc3C(=O)NCCc1c23
Show InChI InChI=1S/C18H13F3N2O/c19-18(20,21)11-4-1-3-10(9-11)16-12-7-8-22-17(24)13-5-2-6-14(23-16)15(12)13/h1-6,9,23H,7-8H2,(H,22,24)
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6n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibitory activity towards human poly(ADP-ribose) polymerase 1 (PARP-1).


J Med Chem 45: 4961-74 (2002)


Article DOI: 10.1021/jm020259n
BindingDB Entry DOI: 10.7270/Q2T152ZP
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50120728
PNG
(2-(4-Methoxy-phenyl)-1,3,4,5-tetrahydro-azepino[5,...)
Show SMILES COc1ccc(cc1)-c1[nH]c2cccc3C(=O)NCCc1c23
Show InChI InChI=1S/C18H16N2O2/c1-22-12-7-5-11(6-8-12)17-13-9-10-19-18(21)14-3-2-4-15(20-17)16(13)14/h2-8,20H,9-10H2,1H3,(H,19,21)
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6n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibitory activity towards human poly(ADP-ribose) polymerase 1 (PARP-1).


J Med Chem 45: 4961-74 (2002)


Article DOI: 10.1021/jm020259n
BindingDB Entry DOI: 10.7270/Q2T152ZP
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50093374
PNG
(2-(4-Hydroxy-phenyl)-1H-benzoimidazole-4-carboxyli...)
Show SMILES NC(=O)c1cccc2nc([nH]c12)-c1ccc(O)cc1
Show InChI InChI=1S/C14H11N3O2/c15-13(19)10-2-1-3-11-12(10)17-14(16-11)8-4-6-9(18)7-5-8/h1-7,18H,(H2,15,19)(H,16,17)
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6n/an/an/an/an/an/an/an/a



Pfizer Global R&D--La Jolla Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Poly (ADP-ribose) polymerase 1 enzyme


J Med Chem 47: 5467-81 (2004)


Article DOI: 10.1021/jm030513r
BindingDB Entry DOI: 10.7270/Q2PK0FM4
More data for this
Ligand-Target Pair
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